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Compile Data Set for Download or QSAR

Found 1848 hits with Last Name = 'vaccaro' and Initial = 'w'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HRH3


(GUINEA PIG)
BDBM50175843
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23ClN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175828
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Fc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23FN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.220n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160851
PNG
(4-[4-(2,6,8,10-Tetraoxo-1,7,9-triaza-spiro[4.5]dec...)
Show SMILES OC(=O)c1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C20H15N3O7/c24-15-9-10-20(17(27)21-19(29)22-18(20)28)23(15)12-3-7-14(8-4-12)30-13-5-1-11(2-6-13)16(25)26/h1-8H,9-10H2,(H,25,26)(H2,21,22,27,28,29)
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0.230n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348414
PNG
(CHEMBL1800984)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2cc(O)ccc12)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H18N2O3S/c1-20(2,18(24)22-19-21-9-10-26-19)17-13-5-3-4-6-15(13)25-16-11-12(23)7-8-14(16)17/h3-11,17,23H,1-2H3,(H,21,22,24)/t17-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160843
PNG
(1-[4-(4-Phenoxy-phenoxy)-phenyl]-1,7,9-triaza-spir...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccc(Oc4ccccc4)cc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C25H19N3O6/c29-21-14-15-25(22(30)26-24(32)27-23(25)31)28(21)16-6-8-18(9-7-16)34-20-12-10-19(11-13-20)33-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,26,27,30,31,32)
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0.330n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348407
PNG
(CHEMBL1801006)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(Br)c1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H19BrN2O2S/c1-20(2,18(25)23-19-22-10-11-26-19)17(13-6-4-3-5-7-13)14-8-9-16(24)15(21)12-14/h3-12,17,24H,1-2H3,(H,22,23,25)/t17-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348412
PNG
(CHEMBL1800982)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(Br)c1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H18BrN3O2S/c1-19(2,17(25)22-18-23-21-11-26-18)16(12-6-4-3-5-7-12)13-8-9-15(24)14(20)10-13/h3-11,16,24H,1-2H3,(H,22,23,25)/t16-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50175843
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23ClN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in human brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175833
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1ccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)cc1
Show InChI InChI=1S/C18H23ClN4O/c19-15-1-3-16(4-2-15)22-18(24)7-10-23-8-5-14(6-9-23)11-17-12-20-13-21-17/h1-4,12-14H,5-11H2,(H,20,21)(H,22,24)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.400n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.400n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM22542
PNG
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)
Show SMILES C(C1CCNCC1)c1cnc[nH]1
Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160855
PNG
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)
Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27)
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0.430n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.520n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase 13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.540n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase 13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.540n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase 13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.550n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348404
PNG
(CHEMBL1801009)
Show SMILES CC(C)(C(c1ccccc1)c1ccc(O)c(F)c1)C(=O)Nc1nccs1
Show InChI InChI=1S/C20H19FN2O2S/c1-20(2,18(25)23-19-22-10-11-26-19)17(13-6-4-3-5-7-13)14-8-9-16(24)15(21)12-14/h3-12,17,24H,1-2H3,(H,22,23,25)
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348411
PNG
(CHEMBL1800981)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(F)c1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H18FN3O2S/c1-19(2,17(25)22-18-23-21-11-26-18)16(12-6-4-3-5-7-12)13-8-9-15(24)14(20)10-13/h3-11,16,24H,1-2H3,(H,22,23,25)/t16-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348405
PNG
(CHEMBL1801008)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(F)c1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H19FN2O2S/c1-20(2,18(25)23-19-22-10-11-26-19)17(13-6-4-3-5-7-13)14-8-9-16(24)15(21)12-14/h3-12,17,24H,1-2H3,(H,22,23,25)/t17-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160855
PNG
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)
Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27)
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0.720n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160851
PNG
(4-[4-(2,6,8,10-Tetraoxo-1,7,9-triaza-spiro[4.5]dec...)
Show SMILES OC(=O)c1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C20H15N3O7/c24-15-9-10-20(17(27)21-19(29)22-18(20)28)23(15)12-3-7-14(8-4-12)30-13-5-1-11(2-6-13)16(25)26/h1-8H,9-10H2,(H,25,26)(H2,21,22,27,28,29)
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0.720n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348415
PNG
(CHEMBL1800985)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2cc(O)ccc12)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H17N3O3S/c1-19(2,17(24)21-18-22-20-10-26-18)16-12-5-3-4-6-14(12)25-15-9-11(23)7-8-13(15)16/h3-10,16,23H,1-2H3,(H,21,22,24)/t16-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.870n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50249196
PNG
((15R)-8-cyano-15-methyl-N-(1,3-thiazol-2-yl)tetrac...)
Show SMILES C[C@]1(CC2(C#N)c3ccccc3C1c1ccccc21)C(=O)Nc1nccs1 |r,wU:1.0,wD:1.22,TLB:0:1:6.11:13.18,10:11:2.1:13.18,14:13:6.11:2.1,THB:19:1:6.11:13.18,(17.34,-30.79,;18.69,-31.57,;19.19,-32.33,;19.2,-34.53,;19.19,-36.06,;19.17,-37.6,;17.33,-35.05,;15.99,-35.82,;14.65,-35.05,;14.65,-33.5,;15.98,-32.73,;17.3,-33.65,;18.69,-32.98,;20.22,-33.88,;21.5,-33.14,;22.78,-33.87,;22.78,-35.36,;21.5,-36.1,;20.22,-35.36,;19.44,-30.22,;18.66,-28.9,;20.99,-30.21,;21.74,-28.86,;23.28,-28.68,;23.59,-27.17,;22.24,-26.41,;21.11,-27.46,)|
Show InChI InChI=1S/C22H17N3OS/c1-21(19(26)25-20-24-10-11-27-20)12-22(13-23)16-8-4-2-6-14(16)18(21)15-7-3-5-9-17(15)22/h2-11,18H,12H2,1H3,(H,24,25,26)/t18?,21-,22?/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay


Bioorg Med Chem Lett 19: 2139-43 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.006
BindingDB Entry DOI: 10.7270/Q2XW4KRC
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348408
PNG
(CHEMBL1801005)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(c1)C#N)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C21H19N3O2S/c1-21(2,19(26)24-20-23-10-11-27-20)18(14-6-4-3-5-7-14)15-8-9-17(25)16(12-15)13-22/h3-12,18,25H,1-2H3,(H,23,24,26)/t18-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160855
PNG
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)
Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27)
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0.950n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50249150
PNG
(8,15-dimethyl-N-(1,3-thiazol-2-yl)tetracyclo[6.6.2...)
Show SMILES CC1(CC2(C)c3ccccc3C1c1ccccc21)C(=O)Nc1nccs1 |TLB:0:1:5.10:12.17,9:10:2.1:12.17,13:12:5.10:2.1,THB:18:1:5.10:12.17,(17.67,-16.57,;19.01,-17.35,;19.52,-18.11,;19.53,-20.31,;19.51,-21.84,;17.66,-20.83,;16.31,-21.6,;14.98,-20.83,;14.98,-19.28,;16.31,-18.51,;17.62,-19.43,;19.01,-18.76,;20.55,-19.66,;21.82,-18.92,;23.1,-19.65,;23.11,-21.14,;21.82,-21.88,;20.54,-21.14,;19.77,-16,;18.98,-14.68,;21.31,-15.99,;22.07,-14.64,;23.61,-14.46,;23.91,-12.95,;22.57,-12.19,;21.43,-13.24,)|
Show InChI InChI=1S/C22H20N2OS/c1-21-13-22(2,19(25)24-20-23-11-12-26-20)18(14-7-3-5-9-16(14)21)15-8-4-6-10-17(15)21/h3-12,18H,13H2,1-2H3,(H,23,24,25)
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay


Bioorg Med Chem Lett 19: 2139-43 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.006
BindingDB Entry DOI: 10.7270/Q2XW4KRC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177543
PNG
(1-(3-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-y...)
Show SMILES C(COc1cccc(CN2CCCCC2)c1)CN1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C24H36N4O/c1-2-10-28(11-3-1)19-22-6-4-7-24(17-22)29-15-5-12-27-13-8-21(9-14-27)16-23-18-25-20-26-23/h4,6-7,17-18,20-21H,1-3,5,8-16,19H2,(H,25,26)
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1n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay


Bioorg Med Chem Lett 19: 2139-43 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.006
BindingDB Entry DOI: 10.7270/Q2XW4KRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348410
PNG
(CHEMBL1801004)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)cc1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H19N3O2S/c1-19(2,17(24)21-18-22-20-12-25-18)16(13-6-4-3-5-7-13)14-8-10-15(23)11-9-14/h3-12,16,23H,1-2H3,(H,21,22,24)/t16-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348401
PNG
(CHEMBL1801012)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)cc1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H20N2O2S/c1-20(2,18(24)22-19-21-12-13-25-19)17(14-6-4-3-5-7-14)15-8-10-16(23)11-9-15/h3-13,17,23H,1-2H3,(H,21,22,24)/t17-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160849
PNG
(4-[4-(2,6,8,10-Tetraoxo-1,7,9-triaza-spiro[4.5]dec...)
Show SMILES COC(=O)c1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C21H17N3O7/c1-30-17(26)12-2-6-14(7-3-12)31-15-8-4-13(5-9-15)24-16(25)10-11-21(24)18(27)22-20(29)23-19(21)28/h2-9H,10-11H2,1H3,(H2,22,23,27,28,29)
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1.20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50249195
PNG
(8,15-dimethyl-N-(1,3,4-thiadiazol-2-yl)tetracyclo[...)
Show SMILES CC1(CC2(C)c3ccccc3C1c1ccccc21)C(=O)Nc1nncs1 |TLB:0:1:5.10:12.17,9:10:2.1:12.17,13:12:5.10:2.1,THB:18:1:5.10:12.17,(4.76,-30.1,;6.1,-30.88,;6.61,-31.65,;6.62,-33.85,;6.6,-35.38,;4.75,-34.37,;3.4,-35.14,;2.06,-34.37,;2.07,-32.82,;3.4,-32.04,;4.71,-32.97,;6.1,-32.3,;7.64,-33.2,;8.92,-32.46,;10.2,-33.19,;10.2,-34.68,;8.92,-35.42,;7.64,-34.68,;6.86,-29.54,;6.07,-28.21,;8.41,-29.52,;9.16,-28.17,;10.71,-27.99,;11.01,-26.48,;9.66,-25.72,;8.53,-26.77,)|
Show InChI InChI=1S/C21H19N3OS/c1-20-11-21(2,18(25)23-19-24-22-12-26-19)17(13-7-3-5-9-15(13)20)14-8-4-6-10-16(14)20/h3-10,12,17H,11H2,1-2H3,(H,23,24,25)
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1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay


Bioorg Med Chem Lett 19: 2139-43 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.006
BindingDB Entry DOI: 10.7270/Q2XW4KRC
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50249193
PNG
((15R)-15-methyl-N-(1,3-thiazol-2-yl)tetracyclo[6.6...)
Show SMILES C[C@]1(CC2c3ccccc3C1c1ccccc21)C(=O)Nc1nccs1 |r,wU:1.0,wD:1.20,TLB:0:1:4.9:11.16,8:9:2.1:11.16,12:11:4.9:2.1,THB:17:1:4.9:11.16,(7.07,-47.06,;8.41,-47.83,;8.92,-48.6,;8.93,-50.8,;7.06,-51.32,;5.71,-52.09,;4.38,-51.32,;4.38,-49.77,;5.71,-49,;7.02,-49.92,;8.41,-49.25,;9.95,-50.15,;11.22,-49.41,;12.5,-50.14,;12.51,-51.63,;11.23,-52.37,;9.95,-51.63,;9.17,-46.49,;8.38,-45.16,;10.71,-46.47,;11.47,-45.13,;13.01,-44.95,;13.31,-43.44,;11.97,-42.68,;10.83,-43.72,)|
Show InChI InChI=1S/C21H18N2OS/c1-21(19(24)23-20-22-10-11-25-20)12-17-13-6-2-4-8-15(13)18(21)16-9-5-3-7-14(16)17/h2-11,17-18H,12H2,1H3,(H,22,23,24)/t17?,18?,21-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay


Bioorg Med Chem Lett 19: 2139-43 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.006
BindingDB Entry DOI: 10.7270/Q2XW4KRC
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19190
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay


Bioorg Med Chem Lett 19: 2139-43 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.006
BindingDB Entry DOI: 10.7270/Q2XW4KRC
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19190
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160847
PNG
(1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4.5]decane...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccccc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C19H15N3O5/c23-15-10-11-19(16(24)20-18(26)21-17(19)25)22(15)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,20,21,24,25,26)
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1.60n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50175833
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1ccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)cc1
Show InChI InChI=1S/C18H23ClN4O/c19-15-1-3-16(4-2-15)22-18(24)7-10-23-8-5-14(6-9-23)11-17-12-20-13-21-17/h1-4,12-14H,5-11H2,(H,20,21)(H,22,24)
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1.70n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in human brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160843
PNG
(1-[4-(4-Phenoxy-phenoxy)-phenyl]-1,7,9-triaza-spir...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccc(Oc4ccccc4)cc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C25H19N3O6/c29-21-14-15-25(22(30)26-24(32)27-23(25)31)28(21)16-6-8-18(9-7-16)34-20-12-10-19(11-13-20)33-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,26,27,30,31,32)
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1.80n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50175828
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Fc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23FN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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1.90n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in human brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160843
PNG
(1-[4-(4-Phenoxy-phenoxy)-phenyl]-1,7,9-triaza-spir...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccc(Oc4ccccc4)cc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C25H19N3O6/c29-21-14-15-25(22(30)26-24(32)27-23(25)31)28(21)16-6-8-18(9-7-16)34-20-12-10-19(11-13-20)33-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,26,27,30,31,32)
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1.90n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160848
PNG
(1-[4-(3-Methoxy-phenoxy)-phenyl]-1,7,9-triaza-spir...)
Show SMILES COc1cccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)c1
Show InChI InChI=1S/C20H17N3O6/c1-28-14-3-2-4-15(11-14)29-13-7-5-12(6-8-13)23-16(24)9-10-20(23)17(25)21-19(27)22-18(20)26/h2-8,11H,9-10H2,1H3,(H2,21,22,25,26,27)
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1.90n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175836
PNG
(CHEMBL200643 | N-(3-(4-((1H-imidazol-4-yl)methyl)p...)
Show SMILES Clc1cccc(NCCCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H25ClN4/c19-16-3-1-4-17(12-16)21-7-2-8-23-9-5-15(6-10-23)11-18-13-20-14-22-18/h1,3-4,12-15,21H,2,5-11H2,(H,20,22)
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2n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175846
PNG
(4-((1H-imidazol-4-yl)methyl)-1-(3-(3-chlorophenoxy...)
Show SMILES Clc1cccc(OCCCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H24ClN3O/c19-16-3-1-4-18(12-16)23-10-2-7-22-8-5-15(6-9-22)11-17-13-20-14-21-17/h1,3-4,12-15H,2,5-11H2,(H,20,21)
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2n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175851
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-p...)
Show SMILES O=C(CCN1CCC(Cc2cnc[nH]2)CC1)Nc1ccccc1
Show InChI InChI=1S/C18H24N4O/c23-18(21-16-4-2-1-3-5-16)8-11-22-9-6-15(7-10-22)12-17-13-19-14-20-17/h1-5,13-15H,6-12H2,(H,19,20)(H,21,23)
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2n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175827
PNG
(4-((1H-imidazol-4-yl)methyl)-1-heptylpiperidine | ...)
Show SMILES CCCCCCCN1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C16H29N3/c1-2-3-4-5-6-9-19-10-7-15(8-11-19)12-16-13-17-14-18-16/h13-15H,2-12H2,1H3,(H,17,18)
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2n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348413
PNG
(CHEMBL1800983)
Show SMILES Cc1cc(ccc1O)[C@H](c1ccccc1)C(C)(C)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C20H21N3O2S/c1-13-11-15(9-10-16(13)24)17(14-7-5-4-6-8-14)20(2,3)18(25)22-19-23-21-12-26-19/h4-12,17,24H,1-3H3,(H,22,23,25)/t17-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
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